N-[(1S)-1-(2-chloro-3-fluorophenyl)ethyl]-2,3-dimethyl-1-[(4-phenylphenyl)methyl]indole-5-carboxamide

C32H28ClFN2O — CID 71099296

IUPACN-[(1S)-1-(2-chloro-3-fluorophenyl)ethyl]-2,3-dimethyl-1-[(4-phenylphenyl)methyl]indole-5-carboxamide
SMILESCc1c(C)n(Cc2ccc(-c3ccccc3)cc2)c2ccc(C(=O)N[C@@H](C)c3cccc(F)c3Cl)cc12
InChIInChI=1S/C32H28ClFN2O/c1-20-22(3)36(19-23-12-14-25(15-13-23)24-8-5-4-6-9-24)30-17-16-26(18-28(20)30)32(37)35-21(2)27-10-7-11-29(34)31(27)33/h4-18,21H,19H2,1-3H3,(H,35,37)/t21-/m0/s1
InChIKeyZASHQCYJODQIQR-NRFANRHFSA-N
MW511.04 g/mol
LogP8.26
Rot. Bonds6

About N-[(1S)-1-(2-chloro-3-fluorophenyl)ethyl]-2,3-dimethyl-1-[(4-phenylphenyl)methyl]indole-5-carboxamide

N-[(1S)-1-(2-chloro-3-fluorophenyl)ethyl]-2,3-dimethyl-1-[(4-phenylphenyl)methyl]indole-5-carboxamide (PubChem CID 71099296) has the molecular formula C32H28ClFN2O and a molecular weight of 511.04 g/mol. Its IUPAC name is N-[(1S)-1-(2-chloro-3-fluorophenyl)ethyl]-2,3-dimethyl-1-[(4-phenylphenyl)methyl]indole-5-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-(2-chloro-3-fluorophenyl)ethyl]-2,3-dimethyl-1-[(4-phenylphenyl)methyl]indole-5-carboxamide
PubChem CID71099296
Molecular FormulaC32H28ClFN2O
Molecular Weight511.04 g/mol
Exact Mass510.19
IUPAC NameN-[(1S)-1-(2-chloro-3-fluorophenyl)ethyl]-2,3-dimethyl-1-[(4-phenylphenyl)methyl]indole-5-carboxamide
SMILESCc1c(C)n(Cc2ccc(-c3ccccc3)cc2)c2ccc(C(=O)N[C@@H](C)c3cccc(F)c3Cl)cc12
InChIInChI=1S/C32H28ClFN2O/c1-20-22(3)36(19-23-12-14-25(15-13-23)24-8-5-4-6-9-24)30-17-16-26(18-28(20)30)32(37)35-21(2)27-10-7-11-29(34)31(27)33/h4-18,21H,19H2,1-3H3,(H,35,37)/t21-/m0/s1
InChIKeyZASHQCYJODQIQR-NRFANRHFSA-N
XLogP8.26
TPSA34.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.04
LogP ≤ 58.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(2-chloro-3-fluorophenyl)ethyl]-2,3-dimethyl-1-[(4-phenylphenyl)methyl]indole-5-carboxamide?
The IUPAC name of N-[(1S)-1-(2-chloro-3-fluorophenyl)ethyl]-2,3-dimethyl-1-[(4-phenylphenyl)methyl]indole-5-carboxamide (CID 71099296) is N-[(1S)-1-(2-chloro-3-fluorophenyl)ethyl]-2,3-dimethyl-1-[(4-phenylphenyl)methyl]indole-5-carboxamide.
What is the SMILES notation for N-[(1S)-1-(2-chloro-3-fluorophenyl)ethyl]-2,3-dimethyl-1-[(4-phenylphenyl)methyl]indole-5-carboxamide?
The canonical SMILES for N-[(1S)-1-(2-chloro-3-fluorophenyl)ethyl]-2,3-dimethyl-1-[(4-phenylphenyl)methyl]indole-5-carboxamide is Cc1c(C)n(Cc2ccc(-c3ccccc3)cc2)c2ccc(C(=O)N[C@@H](C)c3cccc(F)c3Cl)cc12.
What is the InChIKey of N-[(1S)-1-(2-chloro-3-fluorophenyl)ethyl]-2,3-dimethyl-1-[(4-phenylphenyl)methyl]indole-5-carboxamide?
The InChIKey is ZASHQCYJODQIQR-NRFANRHFSA-N. The full InChI is InChI=1S/C32H28ClFN2O/c1-20-22(3)36(19-23-12-14-25(15-13-23)24-8-5-4-6-9-24)30-17-16-26(18-28(20)30)32(37)35-21(2)27-10-7-11-29(34)31(27)33/h4-18,21H,19H2,1-3H3,(H,35,37)/t21-/m0/s1.
What are the key properties of N-[(1S)-1-(2-chloro-3-fluorophenyl)ethyl]-2,3-dimethyl-1-[(4-phenylphenyl)methyl]indole-5-carboxamide?
N-[(1S)-1-(2-chloro-3-fluorophenyl)ethyl]-2,3-dimethyl-1-[(4-phenylphenyl)methyl]indole-5-carboxamide has a molecular weight of 511.04 g/mol, XLogP of 8.26, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(2-chloro-3-fluorophenyl)ethyl]-2,3-dimethyl-1-[(4-phenylphenyl)methyl]indole-5-carboxamide is sourced from PubChem (CID 71099296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).